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Cs2B3Pt4

Alexandria ALEX

Alex-ID: agm005663755 · Space group: Ibam (#72)

Basic Information

Formula
Cs2B3Pt4
Alex-ID
agm005663755
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
478.56
ų
Cell a
6.4165
Å
Cell b
9.2458
Å
Cell c
9.2458
Å
α angle
76.57
°
β angle
69.70
°
γ angle
69.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2B3Pt4
Cs
4.00 · 22.2%
B
6.00 · 33.3%
Pt
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1796
eV/atom
Corrected total energy
-95.4279
eV
Raw total energy
-95.4279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
6.6047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_723_spg72

Decomposition

Cs2B3Pt4

Computed at

2023-06-26 17:54:33.170887

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005663755).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005663755
data_agm005663755
_cell_length_a     6.41653
_cell_length_b     9.24585
_cell_length_c     9.24585
_cell_angle_alpha  76.56927
_cell_angle_beta   69.69636
_cell_angle_gamma  69.69635
_cell_volume       478.55869
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.73188 0.61851 0.38149 1.00000
  Cs2 Cs 0.76812 0.11851 0.88149 1.00000
  Cs3 Cs 0.23188 0.88149 0.11851 1.00000
  Cs4 Cs 0.26812 0.38149 0.61851 1.00000
  B1 B 0.25000 0.52325 0.97675 1.00000
  B2 B 0.25000 0.97675 0.52325 1.00000
  B3 B 0.75000 0.02325 0.47675 1.00000
  B4 B 0.75000 0.75000 0.75000 1.00000
  B5 B 0.75000 0.47675 0.02325 1.00000
  B6 B 0.25000 0.25000 0.25000 1.00000
  Pt1 Pt 0.52626 0.89260 0.62224 1.00000
  Pt2 Pt 0.02626 0.12224 0.39260 1.00000
  Pt3 Pt 0.54111 0.60740 0.87776 1.00000
  Pt4 Pt 0.47374 0.10740 0.37776 1.00000
  Pt5 Pt 0.97374 0.87776 0.60740 1.00000
  Pt6 Pt 0.45889 0.39260 0.12224 1.00000
  Pt7 Pt 0.04111 0.37776 0.10740 1.00000
  Pt8 Pt 0.95889 0.62224 0.89260 1.00000
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